sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate

C17H16N3NaO6S2 — CID 101297717

About sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate

sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate (PubChem CID 101297717) has the molecular formula C17H16N3NaO6S2 and a molecular weight of 445.45 g/mol. Its IUPAC name is sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate.

Molecular Properties

• Compound Name: sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate
• PubChem CID: 101297717
• Molecular Formula: C17H16N3NaO6S2
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.04
• IUPAC Name: sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C(\[O-])CSc3ccncc3)[C@H]2SC1.[Na+]
• InChI: InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1
• InChIKey: VGEOUKPOQQEQSX-OALZAMAHSA-M
• XLogP: -2.88
• TPSA: 132.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate?

The IUPAC name of sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate (CID 101297717) is sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate.

What is the SMILES notation for sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate?

The canonical SMILES for sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](/N=C(\[O-])CSc3ccncc3)[C@H]2SC1.[Na+].

What is the InChIKey of sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate?

The InChIKey is VGEOUKPOQQEQSX-OALZAMAHSA-M. The full InChI is InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-1/t13-,16-;/m1./s1.

What are the key properties of sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate?

sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate has a molecular weight of 445.45 g/mol, XLogP of -2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-pyridin-4-ylsulfanylethanimidate is sourced from PubChem (CID 101297717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).